LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Tethered nanorods

atom_style	molecular

read_data	data.rigid.tnr
  orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  5600 atoms
  scanning bonds ...
  1 = max bonds/atom
  reading bonds ...
  1600 bonds
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors

# Specify bond parameters

bond_style	fene
bond_coeff	1 30.0 1.5 1.0 1.0

special_bonds	fene
  2 = max # of 1-2 neighbors
  2 = max # of special neighbors

# Specify initial velocities

velocity	all create 1.4 109345

# Specify rigid components

group		rods type 2
4000 atoms in group rods
group		tethers	subtract all rods
1600 atoms in group tethers

neigh_modify 	exclude	molecule/intra rods delay 0 every 1

# Specify the pair potentials

pair_style	lj/cut	2.5
pair_modify	shift	yes
pair_coeff	* * 1.0	1.0 1.122
pair_coeff	2 2 1.0 1.0 2.5

# Specify output

thermo	100
thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz
thermo_modify flush yes lost warn

timestep	0.005

fix	1	rods	rigid molecule
800 rigid bodies with 4000 atoms
fix	2	tethers	nve
fix	3	all	langevin 1.4 1.4 1.0 437624

run	5000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 45 45 45
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.216 | 7.384 | 7.552 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
       0    1.3963219    5.9478449    7.0445809  0.048565317      9.13595       62.244       62.244       62.244 0.0091983659   0.11850113  0.017996458 
     100    1.3999025    5.9707695    7.0703179  0.027293074      8.24564       62.244       62.244       62.244  0.017246307   0.04732529  0.017307624 
     200    1.4245544    5.9878446    7.1067558 0.0072016369      7.41688       62.244       62.244       62.244 0.0071370801 0.0084066589 0.0060611719 
     300    1.4212057    5.9942604    7.1105414 0.0023296933     7.210865       62.244       62.244       62.244 -0.0059197015 0.0040269953  0.008881786 
     400    1.4030116    5.9953214    7.0973119 0.0055751834    7.3373961       62.244       62.244       62.244 -0.0026920847  0.013323321 0.0060943141 
     500    1.4201338    5.9984777    7.1139168 -0.0018229523     7.035415       62.244       62.244       62.244 -0.0082217102 -0.00047319975 0.0032260529 
     600     1.425173    5.9902537    7.1096508  0.013367744    7.6853062       62.244       62.244       62.244  0.012971415  0.016298595  0.010833222 
     700    1.4181225    5.9840752    7.0979345 0.0014999758    7.1625279       62.244       62.244       62.244 -0.0015835387 0.0045967753 0.0014866907 
     800    1.4084205    5.9778462     7.084085 0.0063728488    7.3585191       62.244       62.244       62.244 0.0036202744  0.005593586 0.0099046859 
     900    1.3958301    5.9891019    7.0854517 0.0028974454    7.2102244       62.244       62.244       62.244 0.0087724642 0.0014508428 -0.001530971 
    1000    1.3937374    5.9794855    7.0741916 0.0087158481    7.4495223       62.244       62.244       62.244  0.014424783 0.0034958881 0.0082268735 
    1100    1.3729162    5.9916252    7.0699773 0.0030451966    7.2011127       62.244       62.244       62.244 0.00084635444 -0.00064448421 0.0089337195 
    1200    1.4427374    5.9713589    7.1045519 0.0042680608    7.2883474       62.244       62.244       62.244 0.0030884628 0.0031576538 0.0065580658 
    1300    1.3971469    5.9728674    7.0702514 0.0022809251     7.168475       62.244       62.244       62.244 0.00060902513 -0.00020572386  0.006439474 
    1400    1.4194118    5.9672631     7.082135  0.012945844    7.6396221       62.244       62.244       62.244 0.0082418827  0.016256336  0.014339314 
    1500    1.3866472    5.9728382    7.0619753 0.0010642438    7.1078049       62.244       62.244       62.244 0.0020316123 0.0020439035 -0.00088278432 
    1600    1.4184955    5.9539591    7.0681113 0.0077605409    7.4023036       62.244       62.244       62.244 0.0033721722 0.0057827512  0.014126699 
    1700    1.3612202    5.9676733    7.0368389 0.00016862131    7.0441002       62.244       62.244       62.244 0.0052525345 0.0007705269 -0.0055171975 
    1800    1.3641041    5.9521837    7.0236144 0.0057884587    7.2728829       62.244       62.244       62.244 0.0038061044 0.0044032908  0.009155981 
    1900    1.3594477    5.9646024    7.0323757 0.0044261926    7.2229809       62.244       62.244       62.244 0.0019417448  0.006871542  0.004465291 
    2000    1.3776971    5.9431816    7.0252888 -0.0012460593    6.9716298       62.244       62.244       62.244 -0.0010913822 0.00098119436 -0.0036279901 
    2100    1.3986245    5.9509735    7.0495181  0.007520633    7.3733792       62.244       62.244       62.244  0.008359824 0.0075919773 0.0066100978 
    2200    1.4033594    5.9548158    7.0570794 0.0016804284    7.1294438       62.244       62.244       62.244 -0.001842641 0.0032876741 0.0035962521 
    2300    1.4048926    5.9444129    7.0478808 0.0062444034    7.3167836       62.244       62.244       62.244  0.004383569 0.0065720464  0.007777595 
    2400    1.4044043    5.9370822    7.0401666 0.0034562836    7.1890046       62.244       62.244       62.244 0.0068959298 0.0041111713 -0.00063825026 
    2500    1.4200762    5.9359254    7.0513193 0.0028319649    7.1732722       62.244       62.244       62.244 -0.00030414203 0.0039571831 0.0048428538 
    2600    1.3876469    5.9249124    7.0148347 -0.0017777224    6.9382806       62.244       62.244       62.244 -0.00047616392 -0.0025484917 -0.0023085116 
    2700    1.4099941     5.916763    7.0242378 0.0070716263    7.3287634       62.244       62.244       62.244  0.012628756 0.0053812867 0.0032048359 
    2800    1.4444643    5.9283432    7.0628925 0.0019400024    7.1464349       62.244       62.244       62.244 0.0014895079 0.0046367397 -0.00030624055 
    2900    1.3902832    5.9152516    7.0072446 -0.002166221    6.9139606       62.244       62.244       62.244 -0.0012374412 -0.00056403267 -0.004697189 
    3000    1.3711706     5.922146    6.9991271  0.011101505    7.4771914       62.244       62.244       62.244  0.011063833  0.012093026  0.010147657 
    3100    1.3569137    5.9171753    6.9829583 -0.002826677    6.8612331       62.244       62.244       62.244 -0.0069507252 0.0010084399 -0.0025377458 
    3200    1.4004275     5.905939    7.0058998  0.005439467    7.2401397       62.244       62.244       62.244  0.010352184 0.0057594148 0.00020680265 
    3300    1.3641217    5.9145275     6.985972 -0.0027212811    6.8687855       62.244       62.244       62.244 -0.00065933677 -0.0057713008 -0.0017332057 
    3400    1.3868722    5.9059546    6.9952684 0.0092591256    7.3939943       62.244       62.244       62.244  0.010690877  0.010752519  0.006333981 
    3500    1.3939169    5.8992292    6.9940762 0.0074340028    7.3142068       62.244       62.244       62.244  0.010137307 0.0044252569 0.0077394447 
    3600    1.3982507    5.9219461    7.0201971  0.005679459    7.2647718       62.244       62.244       62.244 0.0023367243  0.008059221 0.0066424317 
    3700    1.4019908    5.9059957    7.0071843 0.0065915477    7.2910363       62.244       62.244       62.244 0.0049554109  0.010827005 0.0039922268 
    3800    1.3960736     5.902079      6.99862 0.0027763588    7.1181784       62.244       62.244       62.244 -0.0015907217 0.0025862003 0.0073335977 
    3900    1.4352825    5.8986215     7.025959  0.003498268     7.176605       62.244       62.244       62.244 0.0030416681 0.0027739509 0.0046791851 
    4000    1.4121845     5.907903    7.0170983  0.005046232    7.2344043       62.244       62.244       62.244 0.0045542682 0.0064113499 0.0041730779 
    4100    1.3989578    5.9082397    7.0070461 0.00042880001    7.0255115       62.244       62.244       62.244 0.0025735184 0.0025181486 -0.003805267 
    4200    1.3998829    5.8998147    6.9993477 0.0042777376      7.18356       62.244       62.244       62.244 0.0013744091   0.00646996 0.0049888436 
    4300    1.4076022    5.9044509     7.010047 0.0066789366    7.2976622       62.244       62.244       62.244 0.0073610616 0.0048139129 0.0078618353 
    4400    1.4161075    5.9064331    7.0187096 -0.0011844267    6.9677046       62.244       62.244       62.244 -0.0019088313 -0.0037556503 0.0021112015 
    4500    1.4292243    5.8980093    7.0205884 0.0018500416    7.1002567       62.244       62.244       62.244 0.0041144085 0.0010160497 0.00041966655 
    4600    1.3958775    5.8943133    6.9907003 0.0041485723    7.1693504       62.244       62.244       62.244 0.0033999287 0.0041620406 0.0048837475 
    4700    1.3856614    5.8886847    6.9770475 0.0013150314    7.0336767       62.244       62.244       62.244 -0.00051753674 0.0030875481 0.0013750828 
    4800     1.401683    5.9023505    7.0032974  0.002504877    7.1111649       62.244       62.244       62.244 0.0016543718 -0.0001813413 0.0060416007 
    4900     1.446628    5.9050553    7.0413042 -0.0026645902    6.9265589       62.244       62.244       62.244 -0.00069368076 -0.0073984763 9.8386402e-05 
    5000    1.4387091    5.9077604    7.0377893 0.0049468048    7.2508137       62.244       62.244       62.244 0.0042902506 0.0046715523 0.0058786114 
Loop time of 3.70354 on 4 procs for 5000 steps with 5600 atoms

Performance: 583225.455 tau/day, 1350.059 timesteps/s
92.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.081073   | 0.13498    | 0.20108    |  14.4 |  3.64
Bond    | 0.032352   | 0.048566   | 0.066671   |   7.0 |  1.31
Neigh   | 0.71345    | 0.72477    | 0.73658    |   1.3 | 19.57
Comm    | 0.29998    | 0.37027    | 0.42722    |   8.9 | 10.00
Output  | 0.0026417  | 0.0048325  | 0.0085185  |   3.2 |  0.13
Modify  | 1.9807     | 2.1035     | 2.263      |   8.1 | 56.80
Other   |            | 0.3166     |            |       |  8.55

Nlocal:    1400 ave 1868 max 905 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost:    648.25 ave 688 max 598 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Neighs:    1202.5 ave 1821 max 698 min
Histogram: 2 0 0 0 0 0 0 1 0 1

Total # of neighbors = 4810
Ave neighs/atom = 0.858929
Ave special neighs/atom = 0.571429
Neighbor list builds = 759
Dangerous builds = 0

# Replace fix rigid and fix langevin with new ones

unfix	1
unfix	3

fix	3	tethers langevin 1.4 1.4 1.0 198450

# Test different integrators for rods

fix	1 rods	rigid/nve molecule
800 rigid bodies with 4000 atoms
print 	"rigid/nve"
rigid/nve
run	1000
Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
    5000    1.4387091    5.9077604    7.0377893 0.0035977871    7.1927209       62.244       62.244       62.244  0.025518192 -0.016769871 0.0020450407 
    5100    1.4449405    5.8876257     7.022549 0.0023104502     7.122044       62.244       62.244       62.244 0.0045960664 0.0036845954 -0.0013493113 
    5200    1.4271652    5.9160022     7.036964 0.0020238904    7.1241189       62.244       62.244       62.244 -0.0022546188   0.00392213 0.0044041599 
    5300    1.4143299    5.9052666     7.016147 0.0064054214    7.2919838       62.244       62.244       62.244 0.0090997079 0.0026363579 0.0074801984 
    5400    1.4426441    5.9087558    7.0418754 0.0020465683    7.1300068       62.244       62.244       62.244 0.0043188307 3.0314417e-06 0.0018178427 
    5500    1.4281065    5.9038871    7.0255883 0.00058665945    7.0508516       62.244       62.244       62.244  0.005898925 0.00066013177 -0.0047990784 
    5600    1.4315628     5.902373    7.0267888 0.0096475978    7.4422435       62.244       62.244       62.244 0.0054175405  0.011780025  0.011745228 
    5700    1.4075482    5.9075587    7.0131124 0.0052150708    7.2376891       62.244       62.244       62.244 0.0030069124 0.0036690785 0.0089692215 
    5800    1.4215681    5.9048555    7.0214211 0.0015070444     7.086319       62.244       62.244       62.244 -5.6858344e-05 0.0023644208 0.0022135708 
    5900    1.3992461    5.8949367    6.9939696 0.0062425817     7.262794       62.244       62.244       62.244 0.0056972212 0.0095293238 0.0035012003 
    6000     1.385289    5.8972105    6.9852808 0.0043255163    7.1715506       62.244       62.244       62.244 0.0040215567 0.0026330714 0.0063219208 
Loop time of 0.84847 on 4 procs for 1000 steps with 5600 atoms

Performance: 509151.820 tau/day, 1178.592 timesteps/s
94.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.020741   | 0.03547    | 0.053064   |   7.5 |  4.18
Bond    | 0.0064373  | 0.0096895  | 0.013065   |   3.0 |  1.14
Neigh   | 0.14992    | 0.15174    | 0.15392    |   0.4 | 17.88
Comm    | 0.068751   | 0.081259   | 0.10084    |   4.2 |  9.58
Output  | 0.00054288 | 0.00096381 | 0.0017593  |   0.0 |  0.11
Modify  | 0.45914    | 0.48587    | 0.51316    |   2.8 | 57.26
Other   |            | 0.08348    |            |       |  9.84

Nlocal:    1400 ave 1868 max 935 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    633.75 ave 695 max 541 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs:    1263 ave 1799 max 710 min
Histogram: 1 1 0 0 0 0 0 0 0 2

Total # of neighbors = 5052
Ave neighs/atom = 0.902143
Ave special neighs/atom = 0.571429
Neighbor list builds = 153
Dangerous builds = 0
unfix	1

fix	1 rods	rigid/nvt molecule temp 1.4 1.4 1.0
800 rigid bodies with 4000 atoms
print 	"rigid/nvt"
rigid/nvt
run	1000
Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
    6000     1.385289    5.8972105    6.9852808 0.0029190017    7.1109818       62.244       62.244       62.244  0.026575922 -0.075631452  0.057812535 
    6100    1.3829575    5.9055308    6.9917699 0.0022904842     7.090405       62.244       62.244       62.244 -0.00045870123 0.0040556461 0.0032745076 
    6200    1.3942692      5.90506    7.0001838 0.0046406766    7.2000253       62.244       62.244       62.244 0.0042263485 0.0051632793 0.0045324021 
    6300    1.4009885     5.902399    7.0028005 0.0077682466    7.3373246       62.244       62.244       62.244 0.0071636876 0.0098268446 0.0063142075 
    6400    1.3627532    5.9075588    6.9779284 0.0093180831    7.3791932       62.244       62.244       62.244 0.0062401458   0.01302262 0.0086914833 
    6500    1.3341203    5.9012967    6.9491767   0.01010805    7.3844599       62.244       62.244       62.244 0.0031876185  0.011099561   0.01603697 
    6600    1.3572847    5.8915298    6.9576042 -0.00034416901    6.9427833       62.244       62.244       62.244 0.0025579012 -0.0011308802 -0.0024595281 
    6700     1.366374    5.8985277    6.9717413 0.0029472772    7.0986599       62.244       62.244       62.244 0.0022469424 -0.00042869772 0.0070235868 
    6800     1.381673    5.8909304    6.9761606 -9.1063397e-05    6.9722391       62.244       62.244       62.244 -0.0048194377 -0.00080972169 0.0053559692 
    6900    1.4011472    5.8881927    6.9887188 0.0010086058    7.0321524       62.244       62.244       62.244 0.0012132619 -0.0025916747 0.0044042301 
    7000    1.3973658    5.8867938    6.9843498 0.0070015187    7.2858563       62.244       62.244       62.244 0.0058913402 0.0076802028 0.0074330131 
Loop time of 0.902266 on 4 procs for 1000 steps with 5600 atoms

Performance: 478794.425 tau/day, 1108.320 timesteps/s
92.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.022644   | 0.037091   | 0.054025   |   7.4 |  4.11
Bond    | 0.0066526  | 0.0098482  | 0.012934   |   2.8 |  1.09
Neigh   | 0.15815    | 0.16028    | 0.16242    |   0.5 | 17.76
Comm    | 0.086046   | 0.10069    | 0.11568    |   3.7 | 11.16
Output  | 0.00047731 | 0.00090772 | 0.0016732  |   0.0 |  0.10
Modify  | 0.46692    | 0.49338    | 0.52973    |   3.5 | 54.68
Other   |            | 0.1001     |            |       | 11.09

Nlocal:    1400 ave 1832 max 970 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    652.5 ave 749 max 561 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs:    1407.5 ave 2071 max 748 min
Histogram: 1 1 0 0 0 0 0 0 1 1

Total # of neighbors = 5630
Ave neighs/atom = 1.00536
Ave special neighs/atom = 0.571429
Neighbor list builds = 149
Dangerous builds = 0
unfix	1

compute	myTemp all temp

fix	1 rods	rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0         dilate all
800 rigid bodies with 4000 atoms
print 	"rigid/npt iso"
rigid/npt iso
fix_modify 1 temp myTemp

run	1000
Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
    7000    1.3973658    5.8867938    6.9843498 0.0026564535    7.0987447       62.244       62.244       62.244  0.033711862 -0.0068580786 -0.018884423 
    7100     1.463906     5.861189    7.0110088  0.011521299    7.3924648    57.022165    57.022165    57.022165  0.010788399 0.0093706759  0.014404821 
    7200    1.4950346     5.817724    6.9919936  0.023104537     7.516484     50.28164     50.28164     50.28164  0.023252537  0.018108267  0.027952807 
    7300    1.5103539    5.7757334    6.9620355   0.02265972    7.3367664    45.242961    45.242961    45.242961  0.023588139  0.022279352  0.022111669 
    7400    1.5583184    5.7576833    6.9816589  0.028383162    7.3460731    41.582206    41.582206    41.582206  0.027312172  0.029876235  0.027961079 
    7500    1.5988886    5.6930714    6.9489127  0.046500933    7.4415595     39.00204     39.00204     39.00204  0.057497139  0.031007247  0.050998413 
    7600    1.5458926    5.6844397    6.8986555  0.034168406    7.2068206     36.96428     36.96428     36.96428  0.037874991  0.027247969  0.037382258 
    7700    1.5179913    5.6416448    6.8339457  0.070322183    7.3856048    35.284894    35.284894    35.284894  0.054248771   0.10402305  0.052694729 
    7800    1.4797888    5.6045532    6.7668481   0.07801402    7.3126319    33.963465    33.963465    33.963465  0.096058241  0.061172194  0.076811627 
    7900    1.4846305      5.54982    6.7159177  0.065303374    7.1325712    32.936376    32.936376    32.936376  0.089117046   0.06069295  0.046100127 
    8000    1.4352665    5.5157472    6.6430722  0.065962965    7.0326574    32.099391    32.099391    32.099391  0.032126133  0.070109418  0.095653344 
Loop time of 1.72334 on 4 procs for 1000 steps with 5600 atoms

Performance: 250675.661 tau/day, 580.268 timesteps/s
92.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.060282   | 0.099801   | 0.13824    |  10.8 |  5.79
Bond    | 0.0095227  | 0.013491   | 0.017217   |   3.2 |  0.78
Neigh   | 0.58793    | 0.59546    | 0.60654    |   1.0 | 34.55
Comm    | 0.17903    | 0.21403    | 0.24615    |   6.5 | 12.42
Output  | 0.00045562 | 0.00076783 | 0.0017018  |   0.0 |  0.04
Modify  | 0.64959    | 0.68513    | 0.70671    |   2.8 | 39.76
Other   |            | 0.1147     |            |       |  6.65

Nlocal:    1400 ave 1768 max 981 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost:    1574 ave 1663 max 1447 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs:    6338 ave 9521 max 3068 min
Histogram: 1 0 1 0 0 0 0 0 1 1

Total # of neighbors = 25352
Ave neighs/atom = 4.52714
Ave special neighs/atom = 0.571429
Neighbor list builds = 337
Dangerous builds = 0
unfix	1

fix	1 rods	rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print 	"rigid/npt x"
rigid/npt x
run	1000
Per MPI rank memory allocation (min/avg/max) = 7.226 | 7.412 | 7.597 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
    8000    1.4352665    5.5157472    6.6430722  0.073641793    7.0780095    32.099391    32.099391    32.099391   0.13359913   0.13991003 -0.052583787 
    8100    1.4385682    5.5149882    6.6449064  0.092621097    7.1894426    31.952972    32.099391    32.099391   0.10729401   0.11619987  0.054369411 
    8200      1.42735    5.5149024    6.6360094  0.023903894    6.7756304    31.745099    32.099391    32.099391  0.051524189  0.013370811  0.006816681 
    8300    1.4335369    5.5031396     6.629106  0.024536474    6.7705237    31.324638    32.099391    32.099391  0.042356568 -0.0039258365  0.035178692 
    8400    1.4502714    5.4659017    6.6050122   0.06575457    6.9774701    30.785462    32.099391    32.099391  0.056998298  0.084852971  0.055412441 
    8500    1.4432366    5.4541505    6.5877355   0.03322226    6.7725932    30.241461    32.099391    32.099391  0.045871758  0.024443739  0.029351281 
    8600     1.436491    5.4272043    6.5554911  0.039811655    6.7732608    29.729098    32.099391    32.099391  0.037709456  0.060942551  0.020782958 
    8700    1.4099251    5.4106713    6.5180919  0.013490442     6.590596    29.209958    32.099391    32.099391  0.025833003 -0.0021161354  0.016754458 
    8800    1.3801478    5.3926425    6.4766747  0.028808964    6.6280205    28.552039    32.099391    32.099391  0.012603549  0.018713073  0.055110271 
    8900    1.4411695    5.3583474    6.4903088  0.053464468    6.7655624    27.980937    32.099391    32.099391  0.055084927  0.073292013  0.032016464 
    9000    1.4264395    5.3680298    6.4884216  0.066557314    6.8276318     27.69922    32.099391    32.099391   0.05380086  0.069450871  0.076420212 
Loop time of 1.45936 on 4 procs for 1000 steps with 5600 atoms

Performance: 296020.704 tau/day, 685.233 timesteps/s
96.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.097855   | 0.1563     | 0.20542    |  12.5 | 10.71
Bond    | 0.010222   | 0.01371    | 0.016844   |   2.6 |  0.94
Neigh   | 0.43646    | 0.44419    | 0.4668     |   2.0 | 30.44
Comm    | 0.10136    | 0.14589    | 0.19563    |  11.6 | 10.00
Output  | 0.00046229 | 0.00076181 | 0.0016556  |   0.0 |  0.05
Modify  | 0.59971    | 0.62524    | 0.65776    |   2.9 | 42.84
Other   |            | 0.07327    |            |       |  5.02

Nlocal:    1400 ave 1680 max 1049 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost:    1627.25 ave 1775 max 1488 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs:    7842 ave 10600 max 4326 min
Histogram: 1 0 1 0 0 0 0 0 0 2

Total # of neighbors = 31368
Ave neighs/atom = 5.60143
Ave special neighs/atom = 0.571429
Neighbor list builds = 166
Dangerous builds = 0
unfix	1

fix	1 rods	rigid/nph molecule iso 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print 	"rigid/nph iso"
rigid/nph iso
run	1000
Per MPI rank memory allocation (min/avg/max) = 7.227 | 7.412 | 7.597 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
    9000    1.4264395    5.3680298    6.4884216 0.0098629166    6.5386881     27.69922    32.099391    32.099391  -0.32352455 -0.020288613   0.37340191 
    9100    1.4501008    5.3468478    6.4858243  0.059250929    6.7846766     27.60347    31.988431    31.988431  0.076039445  0.051409059  0.050304282 
    9200    1.4635102    5.3406895    6.4901983  0.035210102    6.6656151    27.490192    31.857158    31.857158 0.0079484246  0.066653954  0.031027926 
    9300    1.4503713    5.3595734    6.4987624     0.020794    6.6013231    27.398334    31.750708    31.750708  0.053098983 0.0019379163 0.0073450997 
    9400    1.4701421    5.3186993    6.4734172  0.039118143    6.6618027    27.181055    31.498913    31.498913  0.076457868 -0.0028405762  0.043737137 
    9500    1.4495442     5.323167    6.4617063  0.073591495    6.8091096    27.000921    31.290164    31.290164  0.037777789  0.097624306  0.085372389 
    9600    1.4668438    5.3002222    6.4523494   0.06758294    6.7648428    26.814997    31.074705    31.074705  0.057941415   0.09775976  0.047047645 
    9700    1.4926839    5.2883964    6.4608196  0.059125916    6.7288224    26.637713    30.869258    30.869258  0.049817515  0.032285203  0.095275031 
    9800    1.4644558    5.2702597    6.4205112 0.0076221617    6.4543756    26.460515    30.663911    30.663911 -0.0060723629  0.010616271  0.018322577 
    9900    1.4669549    5.2511861    6.4034006  0.044167302    6.5961243     26.30195    30.480157    30.480157  0.026274163  0.013826125  0.092401618 
   10000     1.460983    5.2470476    6.3945715   0.10536479    6.8483021    26.186495    30.346361    30.346361  0.088951294   0.11273872   0.11440435 
Loop time of 1.61361 on 4 procs for 1000 steps with 5600 atoms

Performance: 267722.758 tau/day, 619.729 timesteps/s
93.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.13322    | 0.18643    | 0.259      |  12.5 | 11.55
Bond    | 0.012367   | 0.014462   | 0.016771   |   1.6 |  0.90
Neigh   | 0.46284    | 0.46471    | 0.46675    |   0.3 | 28.80
Comm    | 0.10183    | 0.17241    | 0.22246    |  12.4 | 10.68
Output  | 0.00044584 | 0.00074542 | 0.0016396  |   0.0 |  0.05
Modify  | 0.691      | 0.7057     | 0.72761    |   1.8 | 43.73
Other   |            | 0.06915    |            |       |  4.29

Nlocal:    1400 ave 1633 max 1183 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    1747.75 ave 1847 max 1624 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs:    9290.75 ave 12454 max 6621 min
Histogram: 2 0 0 0 0 0 0 1 0 1

Total # of neighbors = 37163
Ave neighs/atom = 6.63625
Ave special neighs/atom = 0.571429
Neighbor list builds = 162
Dangerous builds = 0
unfix	1

fix	1 rods	rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0         couple xy dilate all
800 rigid bodies with 4000 atoms
print 	"rigid/nph xy couple"
rigid/nph xy couple
run	1000
Per MPI rank memory allocation (min/avg/max) = 7.229 | 7.413 | 7.597 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
   10000     1.460983    5.2470476    6.3945715   0.18376191    7.1859023    26.186495    30.346361    30.346361  0.015959435   0.68341409  -0.14808778 
   10100    1.4487259    5.2485513    6.3864479  0.060157728    6.6465409    26.238844    30.407026    30.346361   0.10289596  0.022823411   0.05475381 
   10200    1.4335646    5.2420513    6.3680395  0.013676852    6.4271554    26.235255    30.402867    30.346361 -0.017328522  0.040786509  0.017572569 
   10300    1.4334952    5.2377534    6.3636871  0.030978458    6.4967192    26.150168    30.304264    30.346361  0.044154015  0.036133394  0.012647966 
   10400    1.4209473    5.2242736    6.3403516 -0.00094467594    6.3363148    26.085773     30.22964    30.346361  0.030664991  0.018005544 -0.051504563 
   10500    1.4262805    5.2044624    6.3247294  0.045042501    6.5149748    25.934148    30.053928    30.346361  0.031103656  0.045410964  0.058612885 
   10600    1.4516048    5.2017459    6.3419036  0.069565209    6.6313867    25.741959    29.831208    30.346361  0.021768778   0.11302833  0.073898515 
   10700    1.4841074    5.1911212     6.356808  0.046866825    6.5493087    25.574636    29.637306    30.346361  0.073969059  0.064901506 0.0017299084 
   10800    1.4646257    5.1958815    6.3462665  0.050747116    6.5534926    25.500146    29.550982    30.346361  0.076646556  0.070734108  0.004860682 
   10900     1.461356    5.1821605    6.3299773  0.069060447     6.610166    25.417723    29.455466    30.346361  0.051399011  0.065631311  0.090151019 
   11000    1.4395386    5.1786243    6.3093047 -0.0087983274    6.2737059    25.383039    29.415273    30.346361 -0.060891892  0.037235898 -0.0027389884 
Loop time of 1.56065 on 4 procs for 1000 steps with 5600 atoms

Performance: 276807.605 tau/day, 640.758 timesteps/s
94.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.15892    | 0.20364    | 0.2564     |   9.2 | 13.05
Bond    | 0.011486   | 0.014652   | 0.01918    |   2.6 |  0.94
Neigh   | 0.43915    | 0.43981    | 0.44125    |   0.1 | 28.18
Comm    | 0.093711   | 0.14431    | 0.18183    |   9.9 |  9.25
Output  | 0.00044441 | 0.00073904 | 0.0016198  |   0.0 |  0.05
Modify  | 0.66889    | 0.68497    | 0.70418    |   1.5 | 43.89
Other   |            | 0.07254    |            |       |  4.65

Nlocal:    1400 ave 1610 max 1237 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost:    1832 ave 1919 max 1765 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs:    10008.2 ave 12428 max 7982 min
Histogram: 2 0 0 0 0 0 0 1 0 1

Total # of neighbors = 40033
Ave neighs/atom = 7.14875
Ave special neighs/atom = 0.571429
Neighbor list builds = 157
Dangerous builds = 0

Total wall time: 0:00:11
